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A Bio‐Metal–Organic Framework for Highly Selective CO 2 Capture: A Molecular Simulation Study
Author(s) -
Chen Yifei,
Jiang Jianwen
Publication year - 2010
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201000080
Subject(s) - adsorption , nanoporous , metal organic framework , selectivity , chemistry , lewis acids and bases , chemical engineering , inorganic chemistry , organic chemistry , catalysis , engineering
A recently synthesized bio‐metal–organic framework (bio‐MOF‐11) is investigated for CO 2 capture by molecular simulation. The adenine biomolecular linkers in bio‐MOF‐11 contain Lewis basic amino and pyrimidine groups as the preferential adsorption sites. The simulated and experimental adsorption isotherms of pure CO 2 , H 2 , and N 2 are in perfect agreement. Bio‐MOF‐11 exhibits larger adsorption capacities compared to numerous zeolites, activated carbons, and MOFs, which is attributed to the presence of multiple Lewis basic sites and nano‐sized channels. The results for the adsorption of CO 2 /H 2 and CO 2 /N 2 mixtures in bio‐MOF‐11 show that CO 2 is more dominantly adsorbed than H 2 and N 2 . With increasing pressure, the selectivity of CO 2 /H 2 initially increases owing to the strong interactions between CO 2 and the framework, and then decreases as a consequence of the entropy effect. However, the selectivity of CO 2 /N 2 monotonically increases with increasing pressure and finally reaches a constant. The selectivities in bio‐MOF‐11 are higher than in many nanoporous materials. The simulation results also reveal that a small amount of H 2 O has a negligible effect on the separation of CO 2 /H 2 and CO 2 /N 2 mixtures. The simulation study provides quantitative microscopic insight into the adsorption mechanism in bio‐MOF‐11 and suggests that bio‐MOF‐11 may be interesting for pre‐ and post‐combustion CO 2 capture.